N-cyclohexyl-2-[[2-(cyclopentylamino)acetyl]-(2-methylhepta-1,3,5-trien-4-yl)amino]-3-ethenyl-4-methylpent-3-enamide

C29H45N3O2 — CID 123437882

About N-cyclohexyl-2-[[2-(cyclopentylamino)acetyl]-(2-methylhepta-1,3,5-trien-4-yl)amino]-3-ethenyl-4-methylpent-3-enamide

N-cyclohexyl-2-[[2-(cyclopentylamino)acetyl]-(2-methylhepta-1,3,5-trien-4-yl)amino]-3-ethenyl-4-methylpent-3-enamide (PubChem CID 123437882) has the molecular formula C29H45N3O2 and a molecular weight of 467.70 g/mol. Its IUPAC name is N-cyclohexyl-2-[[2-(cyclopentylamino)acetyl]-(2-methylhepta-1,3,5-trien-4-yl)amino]-3-ethenyl-4-methylpent-3-enamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[[2-(cyclopentylamino)acetyl]-(2-methylhepta-1,3,5-trien-4-yl)amino]-3-ethenyl-4-methylpent-3-enamide
• PubChem CID: 123437882
• Molecular Formula: C29H45N3O2
• Molecular Weight: 467.70 g/mol
• Exact Mass: 467.35
• IUPAC Name: N-cyclohexyl-2-[[2-(cyclopentylamino)acetyl]-(2-methylhepta-1,3,5-trien-4-yl)amino]-3-ethenyl-4-methylpent-3-enamide
• SMILES: C=CC(=C(C)C)C(C(=O)NC1CCCCC1)N(C(=O)CNC1CCCC1)C(C=CC)=CC(=C)C
• InChI: InChI=1S/C29H45N3O2/c1-7-14-25(19-21(3)4)32(27(33)20-30-23-15-12-13-16-23)28(26(8-2)22(5)6)29(34)31-24-17-10-9-11-18-24/h7-8,14,19,23-24,28,30H,2-3,9-13,15-18,20H2,1,4-6H3,(H,31,34)
• InChIKey: GLLGOWJVEJNSFF-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.70
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[2-(cyclopentylamino)acetyl]-(2-methylhepta-1,3,5-trien-4-yl)amino]-3-ethenyl-4-methylpent-3-enamide?

The IUPAC name of N-cyclohexyl-2-[[2-(cyclopentylamino)acetyl]-(2-methylhepta-1,3,5-trien-4-yl)amino]-3-ethenyl-4-methylpent-3-enamide (CID 123437882) is N-cyclohexyl-2-[[2-(cyclopentylamino)acetyl]-(2-methylhepta-1,3,5-trien-4-yl)amino]-3-ethenyl-4-methylpent-3-enamide.

What is the SMILES notation for N-cyclohexyl-2-[[2-(cyclopentylamino)acetyl]-(2-methylhepta-1,3,5-trien-4-yl)amino]-3-ethenyl-4-methylpent-3-enamide?

The canonical SMILES for N-cyclohexyl-2-[[2-(cyclopentylamino)acetyl]-(2-methylhepta-1,3,5-trien-4-yl)amino]-3-ethenyl-4-methylpent-3-enamide is C=CC(=C(C)C)C(C(=O)NC1CCCCC1)N(C(=O)CNC1CCCC1)C(C=CC)=CC(=C)C.

What is the InChIKey of N-cyclohexyl-2-[[2-(cyclopentylamino)acetyl]-(2-methylhepta-1,3,5-trien-4-yl)amino]-3-ethenyl-4-methylpent-3-enamide?

The InChIKey is GLLGOWJVEJNSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N3O2/c1-7-14-25(19-21(3)4)32(27(33)20-30-23-15-12-13-16-23)28(26(8-2)22(5)6)29(34)31-24-17-10-9-11-18-24/h7-8,14,19,23-24,28,30H,2-3,9-13,15-18,20H2,1,4-6H3,(H,31,34).

What are the key properties of N-cyclohexyl-2-[[2-(cyclopentylamino)acetyl]-(2-methylhepta-1,3,5-trien-4-yl)amino]-3-ethenyl-4-methylpent-3-enamide?

N-cyclohexyl-2-[[2-(cyclopentylamino)acetyl]-(2-methylhepta-1,3,5-trien-4-yl)amino]-3-ethenyl-4-methylpent-3-enamide has a molecular weight of 467.70 g/mol, XLogP of 5.72, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[[2-(cyclopentylamino)acetyl]-(2-methylhepta-1,3,5-trien-4-yl)amino]-3-ethenyl-4-methylpent-3-enamide is sourced from PubChem (CID 123437882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).